iterations/neb0_image03_iter51.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image03
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.207970422974 0.528200600671 0.313914061482} C1 1 1
14 {} {0.261787281999 0.490845419114 0.272307658727} Si1 2 1
14 {} {0.16129175202 0.536615533642 0.233146064173} Si2 3 1
8 {} {0.273980277622 0.522582300547 0.173354761237} O1 4 1
8 {} {0.301816530212 0.51155690791 0.3426003514} O2 5 1
6 {} {0.259587673195 0.397655675239 0.26590305477} C2 6 1
6 {} {0.129531173947 0.457112094236 0.215330836273} C3 7 1
8 {} {0.185672218601 0.562653357218 0.138829092837} O3 8 1
8 {} {0.126083667194 0.597631778488 0.261098673236} O4 9 1
14 {} {0.353295408284 0.540694083341 0.348839184524} Si3 10 1
7 {} {0.38787253119 0.477646836321 0.39025334183} N1 11 1
14 {} {0.441876240333 0.475409920667 0.347581369289} Si4 12 1
14 {} {0.367589355826 0.423222521355 0.47297231117} Si5 13 1
7 {} {0.338194796567 0.460718284573 0.558433961961} N2 14 1
7 {} {0.462694100326 0.555832644833 0.351868484825} N3 15 1
1 {} {0.196290032509 0.499785001322 0.372534332219} H1 16 1
1 {} {0.215884849095 0.579104500639 0.337765957485} H2 17 1
1 {} {0.248874794841 0.544303486429 0.143442292959} H3 18 1
1 {} {0.2543228241 0.374449903473 0.331516405918} H4 19 1
1 {} {0.291264766859 0.378575093339 0.239081696943} H5 20 1
1 {} {0.2328159304 0.3810188908 0.220924681108} H6 21 1
1 {} {0.103066455802 0.463598272085 0.165220360153} H7 22 1
1 {} {0.113843097791 0.439645996821 0.277509525552} H8 23 1
1 {} {0.15171612207 0.416981919348 0.19183853108} H9 24 1
1 {} {0.167002258065 0.585796889751 0.0959990584924} H10 25 1
1 {} {0.0975971322339 0.58502657065 0.286399365965} H11 26 1
1 {} {0.369785635197 0.560903902344 0.259411030503} H12 27 1
1 {} {0.351988358665 0.599266371612 0.410095515389} H13 28 1
1 {} {0.466315082812 0.423824737849 0.400597646428} H14 29 1
1 {} {0.443971681848 0.457108689358 0.251319587493} H15 30 1
1 {} {0.336158377665 0.374043305327 0.432427621988} H16 31 1
1 {} {0.407100313402 0.388870140574 0.511926061761} H17 32 1
1 {} {0.306661459593 0.477320879298 0.546938759051} H18 33 1
1 {} {0.354121331423 0.49177090422 0.602099006822} H19 34 1
1 {} {0.487144535059 0.569623714124 0.308565576311} H20 35 1
1 {} {0.467607024931 0.578190828802 0.412015248472} H21 36 1
6 {} {0.65304429549 0.638156753412 0.498362875022} C4 37 1
14 {} {0.613497854836 0.574283278093 0.451455296775} Si6 38 1
14 {} {0.650297101047 0.724541327796 0.453293884874} Si7 39 1
8 {} {0.609539596124 0.582611583742 0.342068104804} O5 40 1
8 {} {0.633510398071 0.499513574652 0.474998205758} O6 41 1
6 {} {0.557010491371 0.579973739598 0.502569527837} C5 42 1
6 {} {0.602529017866 0.774900225059 0.498054958892} C6 43 1
8 {} {0.646791437577 0.713271141915 0.342955942348} O7 44 1
8 {} {0.697812374179 0.766393473397 0.469370240645} O8 45 1
14 {} {0.643354383399 0.421413714225 0.44757461497} Si8 46 1
7 {} {0.597922181889 0.369058666098 0.464987765371} N4 47 1
14 {} {0.578403755311 0.319911617267 0.376848926563} Si9 48 1
14 {} {0.572675305803 0.365274125382 0.570812602889} Si10 49 1
7 {} {0.609235561725 0.384889652054 0.658841969675} N5 50 1
7 {} {0.612613840708 0.257315940661 0.338366376812} N6 51 1
1 {} {0.648612010059 0.639351126341 0.571363267569} H22 52 1
1 {} {0.687174411407 0.619824248161 0.485878805343} H23 53 1
1 {} {0.622659884133 0.624139429558 0.319014327737} H24 54 1
1 {} {0.556857781609 0.571118572721 0.575004251071} H25 55 1
1 {} {0.536002732027 0.541555064191 0.471081634917} H26 56 1
1 {} {0.541792565517 0.629168940903 0.489891174826} H27 57 1
1 {} {0.601658971955 0.825397636584 0.468721558406} H28 58 1
1 {} {0.60460968695 0.780528258709 0.571047298546} H29 59 1
1 {} {0.570396748953 0.750794130822 0.483226884456} H30 60 1
1 {} {0.653932842856 0.750970591851 0.304684409103} H31 61 1
1 {} {0.697966297774 0.801232664321 0.514110743221} H32 62 1
1 {} {0.654663259325 0.41625729133 0.350486936242} H33 63 1
1 {} {0.682556982806 0.400988631302 0.502228804896} H34 64 1
1 {} {0.536422622165 0.288379434827 0.409828584156} H35 65 1
1 {} {0.570037508184 0.362994383315 0.297340985262} H36 66 1
1 {} {0.535605415007 0.414414071346 0.578878369269} H37 67 1
1 {} {0.556251654346 0.295647519913 0.58368326372} H38 68 1
1 {} {0.614526247514 0.432744112691 0.673224766752} H39 69 1
1 {} {0.635085721408 0.355769011667 0.671791114786} H40 70 1
1 {} {0.637484877945 0.268242582643 0.294188429969} H41 71 1
1 {} {0.622366623549 0.218688310479 0.379509694193} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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